1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C25H24N6O — CID 90169299

IUPAC1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1=C2C=CC=CC2CC=C1
InChIInChI=1S/C25H24N6O/c1-17-23(19-15-26-30(2)16-19)29-31(20-11-4-3-5-12-20)24(17)28-25(32)27-22-14-8-10-18-9-6-7-13-21(18)22/h3-9,11-16,18H,10H2,1-2H3,(H2,27,28,32)
InChIKeyCNDVMFRPPMSPKW-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.66
Rot. Bonds4

About 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90169299) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID90169299
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1=C2C=CC=CC2CC=C1
InChIInChI=1S/C25H24N6O/c1-17-23(19-15-26-30(2)16-19)29-31(20-11-4-3-5-12-20)24(17)28-25(32)27-22-14-8-10-18-9-6-7-13-21(18)22/h3-9,11-16,18H,10H2,1-2H3,(H2,27,28,32)
InChIKeyCNDVMFRPPMSPKW-UHFFFAOYSA-N
XLogP4.66
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90169299) is 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1=C2C=CC=CC2CC=C1.
What is the InChIKey of 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is CNDVMFRPPMSPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17-23(19-15-26-30(2)16-19)29-31(20-11-4-3-5-12-20)24(17)28-25(32)27-22-14-8-10-18-9-6-7-13-21(18)22/h3-9,11-16,18H,10H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 424.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90169299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).